Quantum chemical computation of the spectroscopic constants of the XË(1Aâ²),aË(3Aâ³)andAË(1Aâ³) states of CBrCl and its heat of formation Fulltext Access 7 Pages 2005
Accuracy and sensitivity of determining molecular orientation at interfaces using sum frequency generation vibrational spectroscopy Fulltext Access 7 Pages 2005
Electronic spectroscopy of anthracene molecules trapped in helium nanodroplets Fulltext Access 7 Pages 2005
Low-lying singlet states of carotenoids having 8-13 conjugated double bonds as determined by electronic absorption spectroscopy Fulltext Access 7 Pages 2005
Hydrogen bond-like equatorial C-Hâ¯O interactions in aqueous 1,3-dioxane: A combined high-pressure infrared and Raman spectroscopy study Fulltext Access 7 Pages 2005
Pulse-assisted homonuclear dipolar recoupling of half-integer quadrupolar spins in magic-angle spinning NMR Fulltext Access 7 Pages 2005
Depletion of conduction band electrons in TiO2 by water chemisorption - IR spectroscopic studies of the independence of Ti-OH frequencies on electron concentration Fulltext Access 7 Pages 2005
Theoretical study on the mechanism of the gas-phase radical-radical reaction of CH3O with NO2 Fulltext Access 7 Pages 2005
Reactivity of a gas/metal/metal-oxide three-phase boundary: CO oxidation at the Pt(1 1 1)-c(4 Ã 2)-2CO/α-PtO2 phase boundary Fulltext Access 7 Pages 2005
Spectroscopic characterizations of the mixed Langmuir-Blodgett (LB) films of 2,2â²-biquinoline molecules: Evidence of dimer formation Fulltext Access 7 Pages 2005
Relativistic configuration interaction and coupled cluster methods using four-component spinors: Magnetic shielding constants of HX and CH3X (XÂ =Â F, Cl, Br, I) Fulltext Access 7 Pages 2005
Excitation energy dependence of excited states dynamics in all-trans-carotenes determined by femtosecond absorption and fluorescence spectroscopy Fulltext Access 7 Pages 2005
Population dynamics of vibrational modes in stilbene-3 upon photoexcitation to the first excited state Fulltext Access 7 Pages 2005
Photodissociation of water in crystalline ice: A molecular dynamics study Fulltext Access 7 Pages 2005
Characterization of the binding interactions between a unique class of modified purines and the natural nucleobases Fulltext Access 7 Pages 2005
Peptide bond formation activated by the interplay of Lewis and Brønsted catalysts Fulltext Access 7 Pages 2005
Investigation of the effect of fluoride ions introduction on structural, OHâ content and up-conversion luminescence properties in Er3+-doped heavy metal oxide glasses Fulltext Access 7 Pages 2005
Performance of the DFTB method in comparison to DFT and semiempirical methods for geometries and energies of C20-C86 fullerene isomers Fulltext Access 7 Pages 2005
Electronic structures and the stabilities of metastable states in [Ru(CN)5NO]2â: A theoretical study Fulltext Access 7 Pages 2005
Photodissociation pathways and dissociation energy of C-Br bond of n-C4H9Br determined using velocity map imaging Fulltext Access 7 Pages 2005
C 1s and O 1s photoelectron spectra of formaldehyde with satellites: theory and experiment Fulltext Access 7 Pages 2005
Pulsed field ionisation-ZEKE photoelectron spectrum of o-, m- and p-tolunitrile Fulltext Access 7 Pages 2005
A variational solution of the time-dependent Schrodinger equation by a restricted superposition of frozen Gaussian wavepackets Fulltext Access 7 Pages 2005
Interplay between hydrophilic and hydrophobic interactions for deciding the molecular orientation in Langmuir-Blodgett film deposition Fulltext Access 7 Pages 2005
Decoupling of the molecular spin-state and the crystallographic phase in the spin-crossover complex [Fe(ptz)6](BF4)2 studied by Raman spectroscopy Fulltext Access 7 Pages 2005
Density functional computational thermochemistry: Accurate determination of the enthalpy of formation of perfluoropropane from DFT and ab initio calculations on isodesmic reactions Fulltext Access 7 Pages 2005
Photodissociation dynamics from quantum-classical density matrix calculations Fulltext Access 7 Pages 2005
MP2 static longitudinal (hyper)polarizabilities of polydifluoroacetylene Fulltext Access 7 Pages 2005
Density narrowing effect in the collisional cluster scattering of the light by gases Fulltext Access 7 Pages 2005
A comparative study of the vibrational corrections for the dynamic electric properties of the LiF molecule using numerical and perturbation methods Fulltext Access 7 Pages 2005
The structure of Watson-Crick DNA base pairs obtained by MP2 optimization Fulltext Access 7 Pages 2005
A DFT and ab initio direct dynamics study on the hydrogen abstract reaction of H3BNH3 â H2 + H2BNH2 Fulltext Access 7 Pages 2005
Reaction velocity control by manipulating the momentum of a nuclear wavepacket with phase-sensitive optimal control theory Fulltext Access 7 Pages 2005
Excited state relaxation properties of donor-acceptor-bithiophene and related compounds Fulltext Access 7 Pages 2005
A concerted mechanism of proton transfer in green fluorescent protein. A theoretical study Fulltext Access 7 Pages 2005
Theoretical study of silicon-oxygen-sulfur oligomers (SiOS)n (n = 1-6) Fulltext Access 7 Pages 2005
Low-dimensional lattice diffusion in solids investigated by nuclear spin echo measurements Fulltext Access 7 Pages 2005
g-Tensor calculations of bicyclic 1,3,2-dithiazolyl radicals using the coupled-perturbed Kohn-Sham UB1LYP and UPBE0 hybrid density functionals Fulltext Access 7 Pages 2005
Effect of protonation on the electronic structure of 1,3,5-trimethylenebenzene triradical Fulltext Access 7 Pages 2005
The influence of relativistic effects on the ionization spectra of the alkali iodides Fulltext Access 7 Pages 2005
Pyrolytic synthesis of long strands of large diameter single-walled carbon nanotubes at atmospheric pressure in the absence of sulphur and hydrogen Fulltext Access 7 Pages 2005
Generalized Swain-Schaad relations including tunneling and temperature dependence Fulltext Access 7 Pages 2005
Ab initio study of optimal control of ammonia molecular vibrational wavepackets: Towards molecular quantum computing Fulltext Access 7 Pages 2005
Density functional theory study of adsorption of OOH on Pt-based bimetallic clusters alloyed with Cr, Co, and Ni Fulltext Access 7 Pages 2005
Theoretical investigations on the SO2Â +Â HO2 reaction and the SO2-HO2 radical complex Fulltext Access 7 Pages 2005
First-principles calculations on the curvature evolution and cross-linkage in carbon nitride Fulltext Access 7 Pages 2005
Environment effect on the vibrational dephasing of HCl, and HCl containing complexes, probed in van der Waals solids Fulltext Access 7 Pages 2005
First-principles comparative study of the pressure-induced phase transition of NaSbO3 and NaBiO3 Fulltext Access 7 Pages 2005
Renner-Teller interactions coupled to large spin-orbit splittings: The BrCN+ case Fulltext Access 7 Pages 2005
Theoretical study on magneto-structural correlation in axially coordinated complexes of copper(II) with nitronyl nitroxide radical Fulltext Access 7 Pages 2005
A density-functional study of the energetics of H2O dissociation on bimetallic Pt/Ru nanoclusters Fulltext Access 7 Pages 2005
Metastable dissociation of doubly charged ions produced from toluene: Kinetic energy release upon charge separation and H2 elimination Fulltext Access 7 Pages 2005
Ionization and dissociation of simple molecular ions in intense infrared laser fields: Quantum dynamical simulations for three-dimensional models of HD+ and H2+ Fulltext Access 7 Pages 2005
Synthesis and state of art characterization of BN bamboo-like nanotubes: Evidence of a root growth mechanism catalyzed by Fe Fulltext Access 7 Pages 2005
High-resolution FTIR analysis of the 2ν6 overtone of cis-CHFCHF and Fermi resonance study with the ν2 fundamental Fulltext Access 7 Pages 2005
Gas and solution phase electronic and vibrational (hyper)polarizabilities in the series formaldehyde, formamide and urea: CCSD(T) and DFT theoretical study Fulltext Access 7 Pages 2005
Identification of isomeric dimers of o-fluorobenzoic acid using laser-induced fluorescence spectroscopy Fulltext Access 7 Pages 2005
Theoretical study of the reaction of ketenyl and nitrogen dioxide radicals (HCCOÂ +Â NO2) Fulltext Access 7 Pages 2005
Tautomeric and rotameric transformations of 4-methyl-3,6-pyridazinedione isomers Fulltext Access 7 Pages 2005
Stability of water monolayers on Ru(0Â 0Â 0Â 1): Thermal and electronically induced dissociation Fulltext Access 7 Pages 2005
Accurate vibrational frequencies using the self-consistent-charge density-functional tight-binding method Fulltext Access 7 Pages 2005
Dimerization of eosin on nanostructured gold surfaces: Size regime dependence of the small metallic particles Fulltext Access 7 Pages 2005
Dual-level direct dynamics studies on the reactions of OH radicals with SiH3CH3 and SiH4 Fulltext Access 7 Pages 2005
Generation and observation of CHF2, CF2, and CF3 in a CF4/He microwave discharge system: A mass spectrometric method Fulltext Access 7 Pages 2005
Linear regression correction to first principle theoretical calculations - Improved descriptors and enlarged training set Fulltext Access 7 Pages 2005
Very high sensitivity CW-cavity ring down spectroscopy: Application to the a1Îg(0)-X3Σg-(1) O2 band near 1.58 μm Fulltext Access 7 Pages 2005
Dissociative ionization of the nucleosides thymidine and uridine by electron impact Fulltext Access 7 Pages 2005
AIM and NBO analyses of N-N rotational barrier in monocyclic nitrosamine compounds Fulltext Access 7 Pages 2005
Extinction and orientational dependence of electron diffraction from single-walled carbon nanotubes Fulltext Access 7 Pages 2005
Enhancement of hydrogen storage capacity of carbon nanotubes via spill-over from vanadium and palladium nanoparticles Fulltext Access 7 Pages 2005
Density functional theory investigation of the stereochemistry effects on 1H and 13C NMR chemical shifts of poly(vinyl chloride) oligomers Fulltext Access 7 Pages 2005
Transmission of asymmetric barrier in terms of Siegert pseudostates: Resonances and non-resonance background, S-matrix residues, partial widths Fulltext Access 7 Pages 2005
Ab initio study of the electronic spectrum of the heptacyanovanadate(III) complex Fulltext Access 7 Pages 2005
Direct detection of chlorosilylene and time resolved study of some of its reactions in the gas-phase using a new photochemical precursor Fulltext Access 7 Pages 2005
Characterization of thin multi-walled carbon nanotubes synthesized by catalytic chemical vapor deposition Fulltext Access 7 Pages 2005
Hot-wire chemical vapor deposition of crystalline tungsten oxide nanoparticles at high density Fulltext Access 7 Pages 2005
Indications for unequal rates of ion-molecular charge transfer reaction for biphenyl radical anion and cation from MARY and OD ESR spectra Fulltext Access 7 Pages 2005
Fast internal conversion in 1-(dimethylamino)naphthalene: Effects of methoxy substitution on the naphthalene ring Fulltext Access 7 Pages 2005